CID 50998305

Methyl (2e)-4-(4-iodophenyl)-4-oxobut-2-enoate

Structural Information

Molecular Formula
C11H9IO3
SMILES
COC(=O)/C=C/C(=O)C1=CC=C(C=C1)I
InChI
InChI=1S/C11H9IO3/c1-15-11(14)7-6-10(13)8-2-4-9(12)5-3-8/h2-7H,1H3/b7-6+
InChIKey
OILOMAAZLYQQID-VOTSOKGWSA-N
Compound name
methyl (E)-4-(4-iodophenyl)-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.95963 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.96691 154.1
[M+Na]+ 338.94885 154.6
[M-H]- 314.95235 150.7
[M+NH4]+ 333.99345 167.9
[M+K]+ 354.92279 158.5
[M+H-H2O]+ 298.95689 144.4
[M+HCOO]- 360.95783 171.8
[M+CH3COO]- 374.97348 193.4
[M+Na-2H]- 336.93430 145.5
[M]+ 315.95908 153.3
[M]- 315.96018 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.